(3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one

C24H25F3N8O — CID 167053215

About (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one

(3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one (PubChem CID 167053215) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one
• PubChem CID: 167053215
• Molecular Formula: C24H25F3N8O
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.21
• IUPAC Name: (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one
• SMILES: C[C@H]1C(=O)N2CC3(CC3)Cc3nc(NCc4cnn(Cc5ccc(C(F)(F)F)nc5)c4)nc(c32)N1C
• InChI: InChI=1S/C24H25F3N8O/c1-14-21(36)35-13-23(5-6-23)7-17-19(35)20(33(14)2)32-22(31-17)29-9-16-10-30-34(12-16)11-15-3-4-18(28-8-15)24(25,26)27/h3-4,8,10,12,14H,5-7,9,11,13H2,1-2H3,(H,29,31,32)/t14-/m0/s1
• InChIKey: OZYDUEHUKUYPHJ-AWEZNQCLSA-N
• XLogP: 3.25
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one?

The IUPAC name of (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one (CID 167053215) is (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one.

What is the SMILES notation for (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one?

The canonical SMILES for (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one is C[C@H]1C(=O)N2CC3(CC3)Cc3nc(NCc4cnn(Cc5ccc(C(F)(F)F)nc5)c4)nc(c32)N1C.

What is the InChIKey of (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one?

The InChIKey is OZYDUEHUKUYPHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-14-21(36)35-13-23(5-6-23)7-17-19(35)20(33(14)2)32-22(31-17)29-9-16-10-30-34(12-16)11-15-3-4-18(28-8-15)24(25,26)27/h3-4,8,10,12,14H,5-7,9,11,13H2,1-2H3,(H,29,31,32)/t14-/m0/s1.

What are the key properties of (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one?

(3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one has a molecular weight of 498.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one is sourced from PubChem (CID 167053215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).